Structure of PDB 6lrz Chain A Binding Site BS03

Receptor Information
>6lrz Chain A (length=295) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGC
VVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGV
GVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVL
NRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNC
IYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYV
LGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
Ligand information
Ligand IDEOU
InChIInChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyLDCRTTXIJACKKU-ONEGZZNKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)/C=C/C(=O)OC
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)C=CC(=O)OC
FormulaC6 H8 O4
Namedimethyl (~{E})-but-2-enedioate
ChEMBLCHEMBL2107333
DrugBankDB08908
ZINCZINC000003843378
PDB chain6lrz Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6lrz Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		Y525 Q530 S555 Y572
Binding residue
(residue number reindexed from 1)		Y207 Q212 S237 Y254
Annotation score1
Binding affinityMOAD: Kd=10nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6lrz, PDBe:6lrz, PDBj:6lrz
PDBsum6lrz
PubMed32672401
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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